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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for C4H4N- (pyrrolide anion)
Species Name Level
C4H4N- pyrrolide anion HF/6-31G*
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c4h4nq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 1.2169 1
2 C 0.0000 1.0660 0.3975 2
3 C 0.0000 -1.0660 0.3975 3
4 C 0.0000 0.7059 -0.9418 4
5 C 0.0000 -0.7059 -0.9418 5
6 H 0.0000 2.0678 0.8019 6
7 H 0.0000 -2.0678 0.8019 7
8 H 0.0000 1.3645 -1.7953 8
9 H 0.0000 -1.3645 -1.7953 9